CID 138394487

Cuprate(3-), [2-[2-[[2-[3-[[4-[[2-[2-(ethenylsulfonyl)ethoxy]ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-(hydroxy-.kappa.o)-5-sulfophenyl]diazenyl-.kappa.n2]phenylmethyl]diazenyl-.kappa.n1]-4-sulfobenzoato(5-)-.kappa.o]-, sodium (1:3)

Structural Information

Molecular Formula
C29H28FN9O12S3
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)F)NC2=C(C(=CC(=C2)S(=O)(=O)O)N=N/C(=C\3/CC=CC=C3)/N=NC4=C(C=CC(=C4)S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C29H28FN9O12S3/c1-2-52(43,44)13-12-51-11-10-31-28-33-27(30)34-29(35-28)32-22-15-19(54(48,49)50)16-23(24(22)40)37-39-25(17-6-4-3-5-7-17)38-36-21-14-18(53(45,46)47)8-9-20(21)26(41)42/h2-6,8-9,14-16,40H,1,7,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35)/b25-17+,38-36?,39-37?
InChIKey
YZNUGBHXUBYMGI-NQJBJVGESA-N
Compound name
2-[[(Z)-cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]methyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

809.10034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.10762 262.4
[M+Na]+ 832.08956 271.7
[M-H]- 808.09306 261.2
[M+NH4]+ 827.13416 266.1
[M+K]+ 848.06350 257.3
[M+H-H2O]+ 792.09760 245.2
[M+HCOO]- 854.09854 267.0
[M+CH3COO]- 868.11419 269.9
[M+Na-2H]- 830.07501 281.9
[M]+ 809.09979 296.9
[M]- 809.10089 296.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.